Dear all; I am trying to calculate band gap of ZnSe in hexagonal phases including spin orbite interaction, using the approximation LDA-1/2.
I started with a pseudo-relativistic: Zn.rel-pz-dn-rrkjus_psl.0.2.2.UPF and?Se.rel-pz-n-rrkjus_psl.0.2.UPF. the scf calculation stop with following error: iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (263): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... the input file is: &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='znse-2h', pseudo_dir = '/home/espresso-5.0.1/pseudo/', outdir='/home/tmp/' nstep= 3 / &system ibrav= 4, celldm(1) =7.437,celldm(3) =1.642, nat= 4, ntyp= 2, ecutwfc =80.0, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutrho =600.0, / &electrons diagonalization='david' conv_thr =1.0e-7 mixing_beta = 0.7 / ATOMIC_SPECIES Zn 65.38 Zn.LDA.1.665.UPF Se 78.96 Se.LDA.3.42.UPF ATOMIC_POSITIONS crystal Zn 0.00000000 0.00000000 0.00000000 Zn 0.33333333 0.66666667 0.50000000 Se 0.00000000 0.00000000 0.37500000 Se 0.33333333 0.66666667 0.87500000 K_POINTS (automatic) 8 8 6 1 1 1 Thanks in advance. BOUTAIBA Farouk Department of Physics Faculty of Science University of Science and Technology of Oran Oran Algeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130409/c70928c3/attachment.html
